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194_6_100377534 Dupes Run TOTOPOL

Structure Data

Name

194_6_100377534

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

20.229

UC volume (Å³)

7118.456

avg. TD₁₀

807

Lattice Parameters

22.720

15.924

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 47 67 93 124 159 202 250 303 368 433 490
VS T1	4.6_{3}.4.8.4_{2}.6
CS T2	1 4 10 21 37 57 82 114 154 197 237 278 330 396 465 527
VS T2	4.6.4.8_{3}.6_{2}.12
CS T3	1 4 9 17 29 45 63 83 114 156 198 243 297 363 440 514
VS T3	4.6_{2}.4.6_{2}.4_{2}.8
CS T4	1 4 11 21 33 54 83 113 145 181 226 284 340 386 442 516
VS T4	4.6.6.8_{2}.6_{2}.8_{3}
CS T5	1 4 9 17 29 45 65 89 116 147 190 249 315 378 437 503
VS T5	4.4_{2}.6.6_{2}.6_{2}.8
CS T6	1 4 8 16 33 55 78 105 141 188 236 276 318 375 446 525
VS T6	4.4.4.6.4.6_{2}

Topological Spheres data

D_i	D_f	D_sf
6.46	4.95	1.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100377534_bgbmin.cif
# energy = 0.269778
#FD = 20.23 T-atoms/1000 Angstroms^3

_cell_length_a           22.7195
_cell_length_b           22.7195
_cell_length_c           15.9242
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45970 0.41318 0.08104
O O_11_1 0.44522 0.44522 0.00000
O O_11_2 0.52841 0.47159 0.12486
O O_12_1 0.39368 0.40116 0.14164
O O_13_1 0.34883 0.47324 -0.05418
Si Si2 0.33938 0.43426 0.15008
O O_22_1 0.31516 0.42973 0.25000
O O_23_1 0.36527 0.51066 0.10959
O O_24_1 0.27743 0.39703 0.08253
Si Si3 0.33854 0.52467 0.01402
O O_33_1 0.39564 0.60436 -0.00944
O O_33_2 0.25754 0.51508 0.01606
Si Si4 0.26403 0.33215 0.03032
O O_44_1 0.33135 0.33135 0.00000
O O_45_1 0.22931 0.28315 0.10092
O O_46_1 0.30797 0.21336 0.05024
Si Si5 0.17989 0.23287 0.16351
O O_55_1 0.19511 0.27263 0.25000
O O_55_2 0.10097 0.20193 0.13542
O O_56_1 0.20367 0.17873 0.16560
Si Si6 0.22623 0.17294 0.07116
O O_66_1 0.18494 0.18494 0.00000
O O_66_2 0.19281 0.09641 0.05638

_iza_sc_Energy_eV_TO2 = 0.269778

_iza_sc_FrameworkDensity = 20.229177

_iza_sc_avgTD10 = 805.833

loop_
_iza_sc_CoordinationSequence
1 4 8 16 33 55 78 105 141 188 236 276 318 375 446 525 
1 4 11 21 33 54 83 113 145 181 226 284 340 386 442 516 
1 4 10 21 37 57 82 114 154 197 237 278 330 396 465 527 
1 4 9 17 30 47 67 93 124 159 202 250 303 368 433 490 
1 4 9 17 29 45 65 89 116 147 190 249 315 378 437 503 
1 4 9 17 29 45 63 83 114 156 198 243 297 363 440 514

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{2}
4.6.6.8_{2}.6_{2}.8_{3}
4.6.4.8_{3}.6_{2}.12
4.6_{3}.4.8.4_{2}.6
4.4_{2}.6.6_{2}.6_{2}.8
4.6_{2}.4.6_{2}.4_{2}.8

#MMJT_TO_anneal_parms 58 22.719469639 15.924186787 0.459700019 0.413182518 0.081042569 0.339379501 0.434260412 0.150082878 0.338543980 0.524668289 0.014022337 0.264028938 0.332148785 0.030316571 0.179890736 0.232865561 0.163509437 0.226231207 0.172942470 0.071157374 0.445215478 0.471594400 0.124858875 0.393681379 0.401158321 0.141638660 0.348834677 0.473243596 -0.054175789 0.315158982 0.429734640 0.365267983 0.510660623 0.109585027 0.277425126 0.397030635 0.082528176 0.604359839 -0.009442193 0.515083630 0.016055259 0.331346827 0.229310134 0.283154256 0.100920741 0.307973911 0.213362202 0.050242765 0.195110913 0.272628489 0.201933578 0.135419091 0.203665268 0.178729545 0.165603327 0.184941989 0.096407018 0.056379377 0.269778071
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 3 7 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 37 5